(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide

C26H19F7N4O3S — CID 162565191

IUPAC(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide
SMILESC/C=C/C(F)(F)C(=O)N=S(C)(=O)Cc1cc(Nc2cc(-c3ccc(F)c4ccoc34)c(F)cn2)nc(C(F)(F)F)c1
InChIInChI=1S/C26H19F7N4O3S/c1-3-7-25(29,30)24(38)37-41(2,39)13-14-9-20(26(31,32)33)35-22(10-14)36-21-11-17(19(28)12-34-21)15-4-5-18(27)16-6-8-40-23(15)16/h3-12H,13H2,1-2H3,(H,34,35,36)/b7-3+
InChIKeyILUXFRKKSWEHKU-XVNBXDOJSA-N
MW600.52 g/mol
LogP7.27
Rot. Bonds7

About (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide

(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide (PubChem CID 162565191) has the molecular formula C26H19F7N4O3S and a molecular weight of 600.52 g/mol. Its IUPAC name is (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide.

Molecular Properties

Compound Name(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide
PubChem CID162565191
Molecular FormulaC26H19F7N4O3S
Molecular Weight600.52 g/mol
Exact Mass600.11
IUPAC Name(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide
SMILESC/C=C/C(F)(F)C(=O)N=S(C)(=O)Cc1cc(Nc2cc(-c3ccc(F)c4ccoc34)c(F)cn2)nc(C(F)(F)F)c1
InChIInChI=1S/C26H19F7N4O3S/c1-3-7-25(29,30)24(38)37-41(2,39)13-14-9-20(26(31,32)33)35-22(10-14)36-21-11-17(19(28)12-34-21)15-4-5-18(27)16-6-8-40-23(15)16/h3-12H,13H2,1-2H3,(H,34,35,36)/b7-3+
InChIKeyILUXFRKKSWEHKU-XVNBXDOJSA-N
XLogP7.27
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide?
The IUPAC name of (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide (CID 162565191) is (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide.
What is the SMILES notation for (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide?
The canonical SMILES for (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide is C/C=C/C(F)(F)C(=O)N=S(C)(=O)Cc1cc(Nc2cc(-c3ccc(F)c4ccoc34)c(F)cn2)nc(C(F)(F)F)c1.
What is the InChIKey of (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide?
The InChIKey is ILUXFRKKSWEHKU-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H19F7N4O3S/c1-3-7-25(29,30)24(38)37-41(2,39)13-14-9-20(26(31,32)33)35-22(10-14)36-21-11-17(19(28)12-34-21)15-4-5-18(27)16-6-8-40-23(15)16/h3-12H,13H2,1-2H3,(H,34,35,36)/b7-3+.
What are the key properties of (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide?
(E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide has a molecular weight of 600.52 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-difluoro-N-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]pent-3-enamide is sourced from PubChem (CID 162565191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).